CID 70199405

Hsp-117

Structural Information

Molecular Formula
C23H30N2O
SMILES
CC(C)C1=CC2=C(C(=C1)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4)OCC2
InChI
InChI=1S/C23H30N2O/c1-16(2)19-13-18-10-12-26-23(18)20(14-19)15-25-21-9-6-11-24-22(21)17-7-4-3-5-8-17/h3-5,7-8,13-14,16,21-22,24-25H,6,9-12,15H2,1-2H3/t21-,22-/m0/s1
InChIKey
AESKGNAICHGTKF-VXKWHMMOSA-N
Compound name
(2S,3S)-2-phenyl-N-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

59
Patents

350.2358 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.24308 187.1
[M+Na]+ 373.22502 189.5
[M-H]- 349.22852 194.1
[M+NH4]+ 368.26962 198.6
[M+K]+ 389.19896 184.1
[M+H-H2O]+ 333.23306 177.6
[M+HCOO]- 395.23400 201.0
[M+CH3COO]- 409.24965 194.9
[M+Na-2H]- 371.21047 186.3
[M]+ 350.23525 181.0
[M]- 350.23635 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe